CHEBI:200059 - Hebolomic acid I

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Hebolomic acid I
ChEBI ID CHEBI:200059
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C45H73NO12
Net Charge 0
Average Mass 820.074
Monoisotopic Mass 819.51328
InChI InChI=1S/C45H73NO12/c1-13-24(2)36(39(52)55-12)46-34(49)22-42(8,54)23-35(50)57-30-21-43(9)29-20-32(48)45(11)27(26-14-17-33(41(6,7)53)58-38(26)51)18-19-44(45,10)28(29)15-16-31(43)40(4,5)37(30)56-25(3)47/h24,26-27,30-33,36-38,48,51,53-54H,13-23H2,1-12H3,(H,46,49)/t24?,26-,27-,30-,31?,32+,33-,36?,37+,38?,42?,43-,44+,45+/m1/s1
InChIKey BXXIHFAIGFNFSU-GQNRTHKSSA-N
SMILES O=C(OC)C(NC(=O)CC(O)(CC(=O)O[C@H]1[C@H](OC(=O)C)C(C2CCC3=C([C@]2(C1)C)C[C@H](O)[C@]4([C@]3(CC[C@@H]4[C@@H]5C(O[C@@H](C(O)(C)C)CC5)O)C)C)(C)C)C)C(CC)C
Metabolite of Species Details
Hebeloma senescens (NCBI:txid246967) See: DOI
ChEBI Ontology
Outgoing Hebolomic acid I (CHEBI:200059) is a triterpenoid (CHEBI:36615)
IUPAC Name
[(2R,3R,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-17-[(3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 3-hydroxy-5-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3-methyl-5-oxopentanoate
Manual Xref Database
78443728 ChemSpider
View more database links